@article{Dun2014,
author = {Dun, Chaochao and Holzwarth, N. a W and Li, Yuan and Huang, Wenxiao and Carroll, David L.},
doi = {10.1063/1.4876447},
file = {:home/kirill/Documents/Mendeley Desktop/Dun et al. - Journal of Applied Physics - 2014 - Cu2ZnSnSxO4-x and Cu 2ZnSnSxSe4-x First principles simulations of optimal alloy configu.pdf:pdf},
issn = {10897550},
journal = {Journal of Applied Physics},
number = {19},
title = {{\ce{Cu2ZnSnS_{x}O_{4-x}} and \ce{Cu2ZnSnS_{x}Se_{4-x}}: First principles simulations of optimal alloy configurations and their energies}},
volume = {115},
year = {2014}
}
@article{El-Kelany2014,
abstract = {We apply first principles quantum mechanical techniques to the study of the solid solution Si1-xGexO2 of $\alpha$-quartz where silicon atoms are progressively substituted with germanium atoms, to different extents, as a function of the substitutional fraction x. For the first time, the whole range of the substitution (x = 0.0, 0.1[Formula: see text], 0.[Formula: see text], 0.5, 0.[Formula: see text], 0.8[Formula: see text], 1.0), including pure end-members $\alpha$-SiO2 and $\alpha$-GeO2, is explored. An elongated supercell (doubled along the c crystallographic axis) is built with respect to the unit cell of pure $\alpha$-quartz and a set of 13 symmetry-independent configurations is considered. Their structural, energetic, dielectric, elastic and piezoelectric properties are computed and analyzed. All the calculations are performed using the CRYSTAL14 program with a Gaussian-type function basis set with pseudopotentials, and the hybrid functional PBE0; all geometries are fully optimized at this level of theory. In particular, for each configuration, fourth-rank elastic and compliance tensors and third-rank direct and converse piezoelectric tensors are computed. It has already been shown that the structural distortion of the solid solution increases, almost linearly, as the substitutional fraction x increases. The piezoelectric properties of the Si1-xGexO2 solid solution are found to increase with x, with a similar quasi-linear behavior. The electromechanical coupling coefficients are enhanced as well and the linear trend recently predicted by Ranieri et al (2011 Inorg. Chem. 50 4632) can be confirmed from first principles calculations. These doped crystals do represent good candidates for technological applications requiring high piezoelectric coupling and high thermal stability.},
author = {El-Kelany, Kh E and Erba, a and Carbonni\`{e}re, P and R\'{e}rat, M},
doi = {10.1088/0953-8984/26/20/205401},
file = {:home/kirill/Documents/Mendeley Desktop/El-Kelany et al. - Journal of physics. Condensed matter an Institute of Physics journal - 2014 - Piezoelectric, elastic, structural and.pdf:pdf},
issn = {1361-648X},
journal = {Journal of physics. Condensed matter : an Institute of Physics journal},
number = {20},
pages = {205401},
pmid = {24769549},
title = {{Piezoelectric, elastic, structural and dielectric properties of the \ce{Si_{1-x}Ge_{x}O2} solid solution: a theoretical study.}},
url = {http://www.ncbi.nlm.nih.gov/pubmed/24769549},
volume = {26},
year = {2014}
}
@article{Grau2007,
author = {Grau-Crespo, R and Hamad, S and Catlow, C R a and Leeuw, N H De},
doi = {10.1088/0953-8984/19/25/256201},
file = {:home/kirill/Documents/Mendeley Desktop/Grau-Crespo et al. - Journal of Physics Condensed Matter - 2007 - Symmetry-adapted configurational modelling of fractional site occupanc.pdf:pdf},
issn = {0953-8984},
journal = {Journal of Physics: Condensed Matter},
month = jun,
number = {25},
pages = {256201},
title = {{Symmetry-adapted configurational modelling of fractional site occupancy in solids}},
url = {http://stacks.iop.org/0953-8984/19/i=25/a=256201?key=crossref.00031b21d4a07c80dcf655b675901060},
volume = {19},
year = {2007}
}
@article{Grau2010,
abstract = {The crystal structure of the iron oxide $\gamma$-Fe\$\_2\$O\$\_3\$ is usually reported in either the cubic system (space group P4(3)32) with partial Fe vacancy disorder or in the tetragonal system (space group P4(1)2(1)2) with full site ordering and c/a≈3. Using a supercell of the cubic structure, we obtain the spectrum of energies of all the ordered configurations which contribute to the partially disordered P4(3)32 cubic structure. Our results show that the configuration with space group P4(1)2(1)2 is indeed much more stable than the others, and that this stability arises from a favourable electrostatic contribution, as this configuration exhibits the maximum possible homogeneity in the distribution of iron cations and vacancies. Maghemite is therefore expected to be fully ordered in equilibrium, and deviations from this behaviour should be associated with metastable growth, extended anti-site defects and surface effects in the case of small nanoparticles. The confirmation of the ordered tetragonal structure allows us to investigate the electronic structure of the material using density functional theory (DFT) calculations. The inclusion of a Hubbard (DFT + U) correction allows the calculation of a band gap in good agreement with experiment. The value of the gap is dependent on the electron spin, which is the basis for the spin-filtering properties of maghemite.},
author = {Grau-Crespo, Ricardo and Al-Baitai, Asmaa Y and Saadoune, Iman and {De Leeuw}, Nora H},
doi = {10.1088/0953-8984/22/25/255401},
file = {:home/kirill/Documents/Mendeley Desktop/Grau-Crespo et al. - Journal of physics. Condensed matter an Institute of Physics journal - 2010 - Vacancy ordering and electronic str.pdf:pdf},
issn = {1361-648X},
journal = {Journal of physics. Condensed matter : an Institute of Physics journal},
month = jun,
number = {25},
pages = {255401},
pmid = {21393797},
title = {{Vacancy ordering and electronic structure of $\gamma$-\ce{Fe2O3} (maghemite): a theoretical investigation.}},
url = {http://www.ncbi.nlm.nih.gov/pubmed/21393797},
volume = {22},
year = {2010}
}
@article{Grinberg2004,
abstract = {The \ce{PbZr_{x}Ti_{1-x}O3} (PZT) disordered solid solution is widely used in piezoelectric applications$\backslash$ndue to its excellent electromechanical properties. The disorder is$\backslash$ncaused by the random arrangement of B cations. To understand the$\backslash$nrelationship between properties of constituent atoms, local structure,$\backslash$nand compositional phase transitions, we examine the response of the$\backslash$nindividual Pb atoms, B cations, and oxygen cages to the variation$\backslash$nin the Zr/Ti arrangement and composition through first-principles$\backslash$ndensity-functional-theory (DFT) calculations on a variety of PZT$\backslash$nsupercells. We use a statistical analysis of the relaxed DFT structures$\backslash$nto identify crystal chemical structural motifs present in the Zr-rich$\backslash$nrhombohedral, 50/50 monoclinic, and Ti-rich tetragonal phases of$\backslash$nPZT and to examine the influence of composition variation on the$\backslash$nmotifs. We find that the distortions of the structure away from the$\backslash$nideal perovskite structure are governed by an interplay of bonding,$\backslash$nelectrostatic, and short-range repulsive interactions that depends$\backslash$non the B-cation arrangement. For Pb-atom displacements, there is$\backslash$na competition between electrostatic and bonding interactions that$\backslash$nfavor ordered collinear displacements, and local repulsive interactions$\backslash$nthat favor disorder. This competition is strongly affected by the$\backslash$nchanges in Zr/Ti composition and leads to compositional phase boundaries$\backslash$nin PZT.},
author = {Grinberg, Ilya and Cooper, Valentino R. and Rappe, Andrew M.},
doi = {10.1103/PhysRevB.69.144118},
file = {:home/kirill/Documents/Mendeley Desktop/Grinberg, Cooper, Rappe - 2004 - Oxide chemistry and local structure of PbZrxTi 1-xO3 studied by density-functional theory supercell cal.pdf:pdf},
isbn = {1098-0121
1550-235X},
issn = {01631829},
journal = {Physical Review B - Condensed Matter and Materials Physics},
number = {14},
pages = {1--17},
title = {{Oxide chemistry and local structure of \ce{PbZr_{x}Ti_{1-x}O3} studied by density-functional theory supercell calculations}},
volume = {69},
year = {2004}
}
@article{Rb-PST-1,
author = {Cadars, Sylvian and {Ho Ahn}, Nak and Okhotnikov, Kirill and Shin, Jiho and Vicente, Aur{\'{e}}lie and {Bong Hong}, Suk and Fernandez, Christian},
doi = {10.1016/j.ssnmr.2017.04.001},
issn = {09262040},
journal = {Solid State Nuclear Magnetic Resonance},
mendeley-groups = {my{\_}papers},
month = {apr},
title = {{Modeling Short-Range Substitution Order and Disorder in Crystals: Application to the Ga/Si Distribution in a Natrolite Zeolite}},
url = {http://linkinghub.elsevier.com/retrieve/pii/S0926204017300279},
year = {2017}
}
@article{Zunger1990,
abstract = {Structural models used in calculations of properties of substitutionally random A1-xBx alloys are usually constructed by randomly occupying each of the N sites of a periodic cell by A or B. We show that it is possible to design ‘‘special quasirandom structures’’ (SQS’s) that mimic for small N (even N=8) the first few, physically most relevant radial correlation functions of a perfectly random structure far better than the standard technique does. We demonstrate the usefulness of these SQS’s by calculating optical and thermodynamic properties of a number of semiconductor alloys in the local-density formalism.},
author = {Zunger, Alex and Wei, S. H. and Ferreira, L. G. and Bernard, James E.},
doi = {10.1103/PhysRevLett.65.353},
file = {:home/kirill/Documents/Mendeley Desktop/Zunger et al. - Physical Review Letters - 1990 - Special quasirandom structures.pdf:pdf},
isbn = {0031-9007},
issn = {00319007},
journal = {Physical Review Letters},
number = {3},
pages = {353--356},
pmid = {10042897},
title = {{Special quasirandom structures}},
volume = {65},
year = {1990}
}